< Back to small molecule database

US11292791, Example 249

E3L024723
Internal ID: BDB024723
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB024723/BDB024723.sdf
Basic Properties
Compound ID
E3L024723
Internal ID
BDB024723
Molecular formula
C23H34N4O3
Molecular weight
414.550000
Exact mass
414.263091
XLogP
3.5735
TPSA
59.8300
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 50500.00000000 nM
1 activity record(s) imported
InChIKey
QAZFKZAJZASGNA-INIZCTEOSA-N
SMILES
COC(=O)N1c2ccc3c(nc(C(C)(C)C)n3CCN3CCOCC3)c2CC[C@@H]1C
Aliases
BDBM546976 (preferred) US11292791, Example 249 (source_name) BDBM546976 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM546976 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM546976 Open - 10.7270/Q2MG7SQM
PubChem CID149008089 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1c2ccc3c(nc(C(C)(C)C)n3CCN3CCOCC3)c2CC[C@@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024723/BDB024723.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024723/BDB024723.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024723/BDB024723.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024723/BDB024723.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024723/BDB024723.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM546976 IC50 50500 nM Low DOI: 10.7270/Q2MG7SQM 1